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SrPuHg6

Alexandria ALEX

Alex-ID: agm070240641 · Space group: P-6m2 (#187)

Basic Information

Formula
SrPuHg6
Alex-ID
agm070240641
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
211.76
ų
Cell a
6.8385
Å
Cell b
6.8385
Å
Cell c
5.2287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPuHg6
Sr
1.00 · 12.5%
Pu
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.2320
eV/atom
Corrected total energy
-20.0429
eV
Raw total energy
-20.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
15.5869
Total magnetisation
6.3261
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

SrHg3 PuHg2 Hg

Computed at

2025-07-01 12:01:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070240641).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070240641
data_agm070240641
_cell_length_a     6.83846
_cell_length_b     6.83846
_cell_length_c     5.22873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.75974
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66667 0.33333 0.50000 1.00000
  Hg1 Hg 0.17546 0.35092 0.50000 1.00000
  Hg2 Hg 0.64908 0.82454 0.50000 1.00000
  Hg3 Hg 0.17546 0.82454 0.50000 1.00000
  Hg4 Hg 0.50072 0.00145 0.00000 1.00000
  Hg5 Hg 0.99855 0.49928 0.00000 1.00000
  Hg6 Hg 0.50072 0.49928 0.00000 1.00000
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